4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid

C29H29ClN2O5S — CID 170632783

IUPAC4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2CC(c3ccc(Cl)s3)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)O)cc1
InChIInChI=1S/C29H29ClN2O5S/c1-17-14-24(36-2)22(21-11-13-32(27(17)21)29(34)35)16-31-12-10-20(25-8-9-26(30)38-25)15-23(31)18-4-6-19(7-5-18)28(33)37-3/h4-9,11,13-14,20,23H,10,12,15-16H2,1-3H3,(H,34,35)/t20?,23-/m0/s1
InChIKeyBCVUSKXLIOREHS-AKRCKQFNSA-N
MW553.08 g/mol
LogP7.11
Rot. Bonds6

About 4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid

4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid (PubChem CID 170632783) has the molecular formula C29H29ClN2O5S and a molecular weight of 553.08 g/mol. Its IUPAC name is 4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
PubChem CID170632783
Molecular FormulaC29H29ClN2O5S
Molecular Weight553.08 g/mol
Exact Mass552.15
IUPAC Name4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2CC(c3ccc(Cl)s3)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)O)cc1
InChIInChI=1S/C29H29ClN2O5S/c1-17-14-24(36-2)22(21-11-13-32(27(17)21)29(34)35)16-31-12-10-20(25-8-9-26(30)38-25)15-23(31)18-4-6-19(7-5-18)28(33)37-3/h4-9,11,13-14,20,23H,10,12,15-16H2,1-3H3,(H,34,35)/t20?,23-/m0/s1
InChIKeyBCVUSKXLIOREHS-AKRCKQFNSA-N
XLogP7.11
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.08
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 138595743
butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175829193
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid
CID 170632719
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate
CID 175628010
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid (CID 170632783) is 4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid is COC(=O)c1ccc([C@@H]2CC(c3ccc(Cl)s3)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The InChIKey is BCVUSKXLIOREHS-AKRCKQFNSA-N. The full InChI is InChI=1S/C29H29ClN2O5S/c1-17-14-24(36-2)22(21-11-13-32(27(17)21)29(34)35)16-31-12-10-20(25-8-9-26(30)38-25)15-23(31)18-4-6-19(7-5-18)28(33)37-3/h4-9,11,13-14,20,23H,10,12,15-16H2,1-3H3,(H,34,35)/t20?,23-/m0/s1.
What are the key properties of 4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid has a molecular weight of 553.08 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid is sourced from PubChem (CID 170632783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).